Auxiliary functions for molecular integrals with slater-type orbitals. I. Translation methods

International Journal of Quantum Chemistry

Volumn 106, Issue 9, 2006, Pages 1986-1997

  Fernandez J J ^a   Lopez R ^b   Ema, I ^b   Ramirez G ^b   Fernandez Rico J ^b  

^a UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Electric field; Electric field gradient; Electrostatic potential; Molecular integrals; Slater type orbitals; Zeta function method

Indexed keywords

COMPUTATION THEORY; DERIVATIVES; ELECTRIC FIELD EFFECTS; ELECTRIC FIELDS; ELECTROSTATICS; INTEGRAL EQUATIONS; NUMERICAL ANALYSIS;

ELECTRIC FIELD GRADIENTS; MOLECULAR INTEGRALS; SLATER-TYPE ORBITALS; ZETA-FUNCTION METHOD;

MOLECULAR ORIENTATION;

EID: 33744459214     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21002     Document Type: Article

References (35)

1. (a) Guidotti, C.; Maestro, M.; Scrocco, E. Ric Sci II-A 1962, 32, 236;
2. (b) Guidotti, C.; Maestro, M.; Salvetti, O. Ric Sci II-A 1965, 35, 1155;
3. (c) Guidotti, C.; Salvetti, O.; Zandomeneghi, M. Ric Sci 1966, 36, 25;
4. Ric Sci 1967, 37, 240;
5. (d) Guidotti, C.; Maestro, M.; Salvetti, O. Ric Sci 1965, 37, 234;
6. (e) Guidotti, C.; Salvetti, O.; Durante, N.; Lamanna, U. T.; Arrighini, G. P. Int J Quantum Chem 2003, 93, 59.
7. Bouferguene, A.; Fares, M.; Hoggan, P. E. Int J Quantum Chem 1996, 57, 801.
8. (a) Fernández Rico, J.; López, R.; Aguado, A.; Erna, I.; Ramírez, G. J Comput Chem 1998, 19, 1284;
9. (b) Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. Int J Quantum Chem 2001, 81, 148.
10. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Comput Chem 2004, 25, 1987.
11. Fernández Rico, J.; Lopez, R.; Ramírez, G.; Ema, I. Int J Quantum Chem 2004, 100, 131.
12. (a) Shavitt, I.; Karplus, M. J Chem Phys 1962, 36, 550;
13. (b) Shavitt, I. In Methods in Computational Physics; Vol 2; Adler, B.; Fernbach, S.; Rotenberg, M., Eds.; Academic Press: New York, 1963; p 1;
14. (c) Shavitt, I.; Karplus, M. J Chem Phys 1965,43,398;
15. (d) Kern, C. W.; Karplus, M. J Chem Phys 1965, 43, 415.
16. Barnett, M. P.; Coulson, C. A. Philos Trans Roy Soc London A 1951, 243, 221.
17. Barnett, M. P. In Methods of Computational Physics; Vol 2; Adler, B.; Fernbach, S.; Rotenberg, M., Eds.; Academic Press: New York, 1963; p 95.
18. (a) Shull, H.; Löwdin, P. O. J Chem Phys 1955, 23, 1392;
19. (b) Löwdin, P. O.; Shull, H. Phys Rev 1956, 101, 1730.
20. Gradshteyn, I. S.; Ryzhik, I. M. Table of Integrals, Series and Products; 4th ed.; Academic Press: New York, 1980; p 1007.
21. Watson, G. N. A Treatise on the Theory of Bessel Functions; 2nd ed.; Cambridge University Press: Cambridge, UK, 1966.
22. Hobson, E. W. The Theory of Spherical and Ellipsoidal Harmonics; Chelsea: New York, 1965.
23. Weniger, E. J.; Steinborn, E. O. J Math Phys 1989, 30, 774.
24. Watson, G. N. A Treatise on the Theory of Bessel Functions; 2nd ed.; Cambridge University Press: Cambridge, UK, 1966; p 140.
25. Deb, B. M., Ed. The Force Concept in Chemistry; Van Nostrand: New York, 1981.
26. Coulson, C. A. Proc Camb Phil Soc 1942, 38, 210.
27. Bader, R. F. W.; Jones, G. A. Can J Chem 1961, 39, 1253.
28. (a) Barnett, M. P. Chem Phys Lett 1990, 166, 65;
29. (b) Barnett, M. P. J Chem Phys 2000, 113, 9419;
30. (c) Barnett, M. P. Int J Quantum Chem 2000, 76, 464;
31. (d) Barnett, M. P. Theor Chem Acc 2002, 107, 241.
32. (a) Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1989, 91, 4204;
33. (b) Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1989, 91, 4213.
34. Clementi, E.; Roetti, C. At Data Nucl Data Tables 1974, 14, 177.
35. Ema, I.; García de la Vega, J. M.; Ramírez, G.; López, R.; Fernández Rico, J.; Meissner, H.; Paldus, J. J Comput Chem 2003, 24, 859.